N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide

C21H18N2O5 — CID 11603276

IUPACN-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cccc(/C=C/C(=O)C2C(=O)Nc3ccccc3C2=O)c1
InChIInChI=1S/C21H18N2O5/c1-28-12-18(25)22-14-6-4-5-13(11-14)9-10-17(24)19-20(26)15-7-2-3-8-16(15)23-21(19)27/h2-11,19H,12H2,1H3,(H,22,25)(H,23,27)/b10-9+
InChIKeyQCMCEIHPKGIQPU-MDZDMXLPSA-N
MW378.38 g/mol
LogP2.31
Rot. Bonds6

About N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide

N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide (PubChem CID 11603276) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
PubChem CID11603276
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC NameN-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1cccc(/C=C/C(=O)C2C(=O)Nc3ccccc3C2=O)c1
InChIInChI=1S/C21H18N2O5/c1-28-12-18(25)22-14-6-4-5-13(11-14)9-10-17(24)19-20(26)15-7-2-3-8-16(15)23-21(19)27/h2-11,19H,12H2,1H3,(H,22,25)(H,23,27)/b10-9+
InChIKeyQCMCEIHPKGIQPU-MDZDMXLPSA-N
XLogP2.31
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-N-[3-[3-(2-methyl-1,1,4-trioxo-3H-1λ6,2-benzothiazin-3-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 91539399
N-[3-[(E)-3-(1,6-dimethyl-2,4-dioxo-3-pyridinyl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
CID 11638988
N-[3-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]-2-methoxyacetamide
CID 174721053
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-(3-methylphenyl)prop-2-enamide
CID 35334560
N-[3-[3-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide
CID 67345550
N-(3-aminophenyl)-2-methoxyacetamide
CID 11137720
(E)-N-[4-[(2-methoxyacetyl)amino]phenyl]-3-phenylprop-2-enamide
CID 35332007
3-[(3S)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methoxyphenyl)propanamide
CID 39378008
2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 90489229
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 2509097
N-(3-bromophenyl)-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
CID 51837600
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3-chlorophenyl)prop-2-enoate
CID 2348255

Frequently Asked Questions

What is the IUPAC name of N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide?
The IUPAC name of N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide (CID 11603276) is N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide.
What is the SMILES notation for N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide?
The canonical SMILES for N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide is COCC(=O)Nc1cccc(/C=C/C(=O)C2C(=O)Nc3ccccc3C2=O)c1.
What is the InChIKey of N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide?
The InChIKey is QCMCEIHPKGIQPU-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-28-12-18(25)22-14-6-4-5-13(11-14)9-10-17(24)19-20(26)15-7-2-3-8-16(15)23-21(19)27/h2-11,19H,12H2,1H3,(H,22,25)(H,23,27)/b10-9+.
What are the key properties of N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide?
N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide has a molecular weight of 378.38 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(E)-3-(2,4-dioxo-1H-quinolin-3-yl)-3-oxoprop-1-enyl]phenyl]-2-methoxyacetamide is sourced from PubChem (CID 11603276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).